Task 38624591

Name p38_2_A05_A24_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND0698_2
Workunit 31568396
Created 23 Apr 2026, 6:44:25 UTC
Sent 23 Apr 2026, 6:44:29 UTC
Report deadline 28 Apr 2026, 6:44:29 UTC
Received 23 Apr 2026, 13:03:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 3 hours 46 min 5 sec
CPU time 3 hours 46 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.93 MB
Peak swap size 6.92 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:24:15 (41540): wrapper (7.9.26016): starting
11:24:15 (41540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A24_0.pdb
QB_A05_A24_0.xml
QB_A05_A24.inpcrd
QB_A05_A24_input.yaml
QB_A05_A24.pdb
QB_A05_A24.prmtop
QB_A05_A24_sys.xml
run.bat
run.sh
11:24:16 (41540): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:24:16 (41540): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\6\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\6\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
15:03:10 (41540): C:/Windows/system32/cmd.exe exited; CPU time 13565.921875
15:03:10 (41540): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 248123779 bytes.
Dumping objects ->
{3835260} normal block at 0x000001ADC1936B90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001ADC1937290, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001ADC1936C70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000001ADC1936E30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001ADC1936CE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000001ADC34DC940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001ADC34B3BE0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835171} normal block at 0x000001ADC1907750, 8 bytes long.
 Data: <  &#139;&#193;&#173;   > 00 00 8B C1 AD 01 00 00 
{3834557} normal block at 0x000001ADC34B4260, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001ADC1906C10, 8 bytes long.
 Data: <&#224;&#186; &#193;&#173;   > E0 BA 8F C1 AD 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001ADC1911AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ADC18F61B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001ADC1912F80, 16 bytes long.
 Data: <XB&#145;&#193;&#173;           > 58 42 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ADC1912F30, 16 bytes long.
 Data: <0B&#145;&#193;&#173;           > 30 42 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ADC190BF40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001ADC19131B0, 16 bytes long.
 Data: < B&#145;&#193;&#173;           > 08 42 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ADC1913430, 16 bytes long.
 Data: <&#224;A&#145;&#193;&#173;           > E0 41 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ADC1912D50, 16 bytes long.
 Data: <&#184;A&#145;&#193;&#173;           > B8 41 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ADC1912D00, 16 bytes long.
 Data: < A&#145;&#193;&#173;           > 90 41 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ADC190DBF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001ADC1913160, 16 bytes long.
 Data: <Ha &#193;&#173;           > 48 61 8F C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ADC190C7E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001ADC1913250, 16 bytes long.
 Data: < a &#193;&#173;           > 20 61 8F C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ADC1913A20, 16 bytes long.
 Data: <&#248;` &#193;&#173;           > F8 60 8F C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ADC19137F0, 16 bytes long.
 Data: <&#208;` &#193;&#173;           > D0 60 8F C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ADC19134D0, 16 bytes long.
 Data: <&#168;` &#193;&#173;           > A8 60 8F C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ADC19137A0, 16 bytes long.
 Data: < ` &#193;&#173;           > 80 60 8F C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ADC19139D0, 16 bytes long.
 Data: <X` &#193;&#173;           > 58 60 8F C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ADC190C300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001ADC1913930, 16 bytes long.
 Data: <0` &#193;&#173;           > 30 60 8F C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ADC18F6030, 320 bytes long.
 Data: <09&#145;&#193;&#173;    &#195; &#193;&#173;   > 30 39 91 C1 AD 01 00 00 00 C3 90 C1 AD 01 00 00 
{274} normal block at 0x000001ADC1913750, 16 bytes long.
 Data: <pA&#145;&#193;&#173;           > 70 41 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ADC19135C0, 16 bytes long.
 Data: <HA&#145;&#193;&#173;           > 48 41 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ADC190BEE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001ADC1913A70, 16 bytes long.
 Data: < A&#145;&#193;&#173;           > 20 41 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ADC190C660, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001ADC1913700, 16 bytes long.
 Data: <h@&#145;&#193;&#173;           > 68 40 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ADC1912B70, 16 bytes long.
 Data: <@@&#145;&#193;&#173;           > 40 40 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ADC1912DA0, 16 bytes long.
 Data: < @&#145;&#193;&#173;           > 18 40 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ADC1913070, 16 bytes long.
 Data: <&#240;?&#145;&#193;&#173;           > F0 3F 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ADC19138E0, 16 bytes long.
 Data: <&#200;?&#145;&#193;&#173;           > C8 3F 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ADC19132A0, 16 bytes long.
 Data: <&#160;?&#145;&#193;&#173;           > A0 3F 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ADC1912FD0, 16 bytes long.
 Data: < &#223; &#193;&#173;           > 00 DF 90 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ADC190DF00, 40 bytes long.
 Data: <&#208;/&#145;&#193;&#173;   @&#201;M&#195;&#173;   > D0 2F 91 C1 AD 01 00 00 40 C9 4D C3 AD 01 00 00 
{260} normal block at 0x000001ADC1913AC0, 16 bytes long.
 Data: < ?&#145;&#193;&#173;           > 80 3F 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ADC1912C10, 16 bytes long.
 Data: <X?&#145;&#193;&#173;           > 58 3F 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ADC190BB80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001ADC1913890, 16 bytes long.
 Data: <0?&#145;&#193;&#173;           > 30 3F 91 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001ADC1913F30, 992 bytes long.
 Data: < 8&#145;&#193;&#173;    &#187; &#193;&#173;   > 90 38 91 C1 AD 01 00 00 80 BB 90 C1 AD 01 00 00 
{92} normal block at 0x000001ADC190C780, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001ADC1907200, 16 bytes long.
 Data: < &#222; &#193;&#173;           > 90 DE 90 C1 AD 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001ADC190DE90, 40 bytes long.
 Data: < r &#193;&#173;    &#199; &#193;&#173;   > 00 72 90 C1 AD 01 00 00 80 C7 90 C1 AD 01 00 00 
{69} normal block at 0x000001ADC1907700, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ADC1907660, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ADC1907610, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ADC1906FD0, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ADC19076B0, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ADC19073E0, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ADC1907390, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ADC19079D0, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ADC1906BC0, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001ADC1906F80, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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